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The cluster Ir4 and its interaction with a hydrogen impurity. A density functional study.

Chuenchit Bussai1, Sven Krüger, Georgi N Vayssilov

  • 1Department Chemie, Theoretische Chemie, Technische Universität München, 85747 Garching, Germany.

Physical Chemistry Chemical Physics : PCCP
|September 29, 2005
PubMed
Summary

Iridium (Ir) cluster structures were studied for hydrocarbon catalysis. The most stable Ir(4) isomer is square planar, with hydrogen binding favorably to a single iridium center.

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Area of Science:

  • Catalysis
  • Materials Science
  • Computational Chemistry

Background:

  • Iridium particles are crucial catalysts for hydrocarbon hydrogenation and dehydrogenation.
  • Understanding the precise structures and hydrogen interactions of iridium clusters is key to optimizing catalytic activity.

Purpose of the Study:

  • To determine the stable structures and binding energies of iridium tetramers (Ir(4)) and their hydrogenated forms (HIr(4)).
  • To elucidate the preferred binding sites and energies of hydrogen on different Ir(4) isomers.
  • To provide theoretical insights into iridium-catalyzed hydrocarbon reactions.

Main Methods:

  • Relativistic density functional theory (DFT) calculations were employed.
  • Structures and binding energies of various Ir(4) and HIr(4) isomers were computed.

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  • Comparison with experimentally suggested structures was performed.

    • Main Results:

    • The most stable Ir(4) isomer exhibits a square planar structure with eight unpaired electrons.
    • A tetrahedral Ir(4) structure, previously suggested experimentally, was found to be less stable by 49 kJ mol(-1).
    • Hydrogen binds preferentially to a single Ir center of the planar cluster with a high binding energy (up to 88 kJ mol(-1)).
    • Terminal hydrogen binding to an Ir(4) tetrahedron induces a butterfly structure.
    • Terminal hydrogen binding was calculated to be more stable than bridge coordination, contradicting previous studies.

    Conclusions:

    • The square planar Ir(4) isomer is the most stable configuration.
    • Hydrogen interaction with Ir(4) clusters is highly dependent on the cluster's specific geometry.
    • The findings offer a detailed atomistic understanding of iridium's catalytic behavior in hydrogenation/dehydrogenation reactions.